| CAS Number | 1629265-17-3 |
| Catalog Number | AG00ABO6 |
| Chemical Name | K-Ras G12C-IN-1 |
| IUPAC Name | 1-[4-[2-[4-chloro-5-(2-chlorophenyl)-2-methoxyanilino]acetyl]piperazin-1-yl]prop-2-en-1-one |
| InChI | InChI=1S/C22H23Cl2N3O3/c1-3-21(28)26-8-10-27(11-9-26)22(29)14-25-19-12-16(18(24)13-20(19)30-2)15-6-4-5-7-17(15)23/h3-7,12-13,25H,1,8-11,14H2,2H3 |
| InChI Key | ZJWLFLPGQCYBSE-UHFFFAOYSA-N |
| MDL Number | MFCD28385847 |
| Molecular Formula | C22H23Cl2N3O3 |
| Molecular Weight | 448.3423 |
| SMILES | O(C)C1C(NCC(=O)N2CCN(C(=O)C=C)CC2)=CC(=C(Cl)C=1)C1C(Cl)=CC=CC=1 |
| Synonyms | K-Ras G12C-IN-1,
1629265-17-3,
SCHEMBL16102800,
ZJWLFLPGQCYBSE-UHFFFAOYSA-N,
AKOS030526624,
ZINC222768820,
CS-3532,
NCGC00390636-01,
HY-18604,
B4852,
1-(4-(2-(4-chloro-5-(2-Chloropheny)-2-methoxyphenylamino)acetyl)piperazin-1-yl)prop-2-en-1-one,
1-(4-(2-(4-chloro-5-(2-Chlorophenyl)-2-methoxyphenylamino)acetyl)piperazin-1-yl)prop-2-en-1-one,
|
| Complexity | 612 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 447.112g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 448.344g/mol |
| Monoisotopic Mass | 447.112g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 61.9A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number